4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline

C19H21F2NO3S — CID 47983514

IUPAC4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline
SMILESO=S(=O)(c1ccc(NCC2CCCOC2c2ccccc2)cc1)C(F)F
InChIInChI=1S/C19H21F2NO3S/c20-19(21)26(23,24)17-10-8-16(9-11-17)22-13-15-7-4-12-25-18(15)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,18-19,22H,4,7,12-13H2
InChIKeyRCCMVXAIKYWOQU-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.26
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline

4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline (PubChem CID 47983514) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline
PubChem CID47983514
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline
SMILESO=S(=O)(c1ccc(NCC2CCCOC2c2ccccc2)cc1)C(F)F
InChIInChI=1S/C19H21F2NO3S/c20-19(21)26(23,24)17-10-8-16(9-11-17)22-13-15-7-4-12-25-18(15)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,18-19,22H,4,7,12-13H2
InChIKeyRCCMVXAIKYWOQU-UHFFFAOYSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline
CID 122139318
2-(difluoromethylsulfonyl)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]aniline
CID 133332193
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline
CID 62350308
[(2S,3S)-2-phenyloxan-3-yl]methanamine
CID 51892912
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
N-[(2-phenyloxan-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918244
4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
CID 43455316
1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
CID 47983510
4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline
CID 106832775
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline
CID 115685302

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline (CID 47983514) is 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline is O=S(=O)(c1ccc(NCC2CCCOC2c2ccccc2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline?
The InChIKey is RCCMVXAIKYWOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c20-19(21)26(23,24)17-10-8-16(9-11-17)22-13-15-7-4-12-25-18(15)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,18-19,22H,4,7,12-13H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline?
4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline has a molecular weight of 381.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline is sourced from PubChem (CID 47983514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).